scholarly journals N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine

2013 ◽  
Vol 69 (12) ◽  
pp. o1831-o1832
Author(s):  
Jerzy Cieplik ◽  
Janusz Pluta ◽  
Iwona Bryndal ◽  
Tadeusz Lis
Keyword(s):  
Hydrogen Bonds ◽  
Pyrimidine Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Adjacent Molecule ◽  
Ring Motif

The title compound, C26H23F3N4O, crystallizes with two symmetry-independent molecules in the asymmetric unit, denotedAandB, which differ mainly in the rotation of the methoxyphenyl ring. The –CF3group of moleculeBis disordered by rotation, with the F atoms split over two sets of sites; the occupancy factor for the major component is 0.853 (4). The dihedral angles between the pyrimidine ring and the attached phenyl, methoxyphenyl and trifluoromethylphenyl rings are 8.1 (2), 37.5 (2) and 70.7 (2)°, respectively, in moleculeA, and 9.3 (2), 5.3 (2) and 79.7 (2)° in moleculeB. An intramolecular N—H...N hydrogen bond occurs in each molecule. In the crystal, two crystallographically independent molecules associate into a dimerviaa pair of N—H...N hydrogen bonds, with a resultingR22(12) ring motif and π–π stacking interactions [centroid–centroid distance = 3.517 (4) Å] between the pyrimidine rings. For theAmolecules, there are intermolecular C—H...O hydrogen bonds between an aryl C atom of methoxyphenyl ring and a methoxy O atom of an adjacent molecule. A similar interaction is lacking in theBmolecules.

scholarly journals 5-[(4-Ethoxyanilino)methyl]-N-(2-fluorophenyl)-6-methyl-2-phenylpyrimidin-4-amine

2012 ◽  
Vol 68 (6) ◽  
pp. o1729-o1730 ◽  
Author(s):  
Jerzy Cieplik ◽  
Marcin Stolarczyk ◽  
Iwona Bryndal ◽  
Tadeusz Lis
Keyword(s):  
Hydrogen Bonds ◽  
Pyrimidine Ring ◽  
Membered Ring ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Methyl Group ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The asymmetric unit of the title compound, C26H25FN4O, consists of two symmetry-independent molecules, denoted A and B. The conformation of each molecule is mainly determined by an intramolecular N—H...N hydrogen bond, which closes a six-membered ring. The dihedral angles between the pyrimidine ring and the phenyl, fluorophenyl and ethoxyphenyl rings are 15.4 (2), 28.4 (2) and 77.5 (2)°, respectively, in molecule A, and 15.9 (2), 2.7 (2) and 61.8 (2)° in molecule B. Intermolecular N—H...N hydrogen bonds and π–π stacking interactions between pyrimidine rings [centroid–centroid distance = 3.692 (4) Å] connect molecules A and B into dimers and C—H...O hydrogen bonds link the dimers into zigzag chains along [011]. The (4-ethoxyanilino)methyl group of the B molecule is disordered over two sets of sites, the occupancy factor for the major component being 0.900 (2).

scholarly journals Crystal structure, DFT and MEP study of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile

2019 ◽  
Vol 75 (7) ◽  
pp. 987-990 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Necmi Dege ◽  
Ceren Çiçek ◽  
Erbil Agar ◽  
Igor O. Fritsky
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent molecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)°. An intramolecular O—H...N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, molecules are linked by weak C—H...O and C—H...N hydrogen bonds, forming layers parallel to (011). In addition, π–π stacking interactions with centroid–centroid distances in the range 3.693 (2)–3.931 (2) Å complete the three-dimensional network.

scholarly journals {2-[(1H-Indol-3-ylmethylidene)amino]-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl}(phenyl)methanone

2014 ◽  
Vol 70 (4) ◽  
pp. o501-o502 ◽  
Author(s):  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
Thammarse S. Yamuna ◽  
H. S. Yathirajan ◽  
K. Byrappa
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Infinite Chain ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Indole Ring ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The title compound, C24H20N2OS, crystallizes with two independent molecules (AandB) in the asymmetric unit, in each of which the cyclohexene rings adopt half-chair conformations. The mean plane of the indole ring is twisted from those of the phenyl and thiophene rings by 69.0 (7) and 8.3 (5)°, respectively, in moleculeAand by 65.4 (9) and 6.7 (5)°, respectively, in moleculeB. The dihedral angles between the mean planes of the phenyl and thiophene rings are 63.0 (4) and 58.8 (9)° in moleculesAandB, respectively. In the crystal, N—H...O hydrogen bonds lead to the formation of an infinite chain along [101]. In addition, π–π stacking interactions are observed involving the thiophene and pyrrole rings of the two molecules, with a shortest intercentroid distance of 3.468 (2) Å.

scholarly journals N-(6-Chloro-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)benzenesulfonamide

2014 ◽  
Vol 70 (4) ◽  
pp. o445-o445
Author(s):  
Venkatesh B. Devaru ◽  
K. S. Katagi ◽  
O. Kotresh ◽  
H. K. Arunkashi ◽  
H. C. Devarajegowda
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance

The asymmetric unit of the title compound, C13H11ClN4O2S, contains two molecules (AandB), in which the dihedral angles between the 1H-imidazo[4,5-c]pyridine system and terminal phenyl ring are 80.83 (10) and 62.34 (1)°. In the crystal,A–Bdimers are linked by pairs of N—H...N hydrogen bonds, which generateR22(10) loops. The dimers are linked by C—H...O and C—H...Cl interactions, generating a three-dimensional network. Aromatic π–π stacking interactions [shortest centroid–centroid distance = 3.5211 (12) Å] are also observed.

scholarly journals 1-(2-Bromophenyl)-3-(4-chlorobutanoyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1267-o1267 ◽  
Author(s):  
Mohd Sukeri Mohd Yusof ◽  
Nur Farhana Embong ◽  
Suhana Arshad ◽  
Ibrahim Abdul Razak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules ◽  
Ring Motif

The asymmetric unit of the title compound, C11H12BrClN2OS, consists of two crystallographically independent molecules. In each molecule, the butanoylthiourea unit is nearly planar, with maximum deviations of 0.1292 (19) and 0.3352 (18) Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26 (7) and 82.41 (7)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif in each butanoylthiourea unit. In the crystal, N—H...O hydrogen bonds link the two independent molecules together, forming anR22(12) ring motif. The molecules are further connected into a tape along thecaxisviaN—H...S and C—H...S hydrogen bonds.

scholarly journals 2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Tarun Kumar Pal ◽  
Md Dulal Hossain ◽  
Md Chanmiya Sheikh ◽  
Ryuta Miyatake ◽  
Md Ashraful Alam
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules ◽  
Ring Motif

The new bromo-substituted title compound, C14H11Br2NO2, was synthesized by the condensation of 3,5-dibromosalicylaldehyde and 2-amino-4-methyl phenol. The asymmetric unit consists of two crystallographically independent molecules (AandB), which are related to each other by a pseudo-inversion centre. Both molecules are almost planar; dihedral angles between the two benzene rings are 11.40 (11)° forAand 3.05 (12)° forB. In each molecule, there is an intramolecular N—H...O hydrogen bond with anS(6) ring motif. In the crystal, two independent molecules are linked by O—H...O hydrogen bonds, forming a pseudo-inversionA–Bdimer.

scholarly journals N-[(2-Chlorophenyl)sulfonyl]-2-methoxybenzamide

2013 ◽  
Vol 69 (11) ◽  
pp. o1716-o1716
Author(s):  
S. Sreenivasa ◽  
B. S. Palakshamurthy ◽  
E Suresha ◽  
J. Tonannavar ◽  
Yenagi Jayashree ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C14H12ClNO4S, crystallizes with two molecules in the asymmetric unit. The dihedral angles between the benzene rings are 89.68 (1) (molecule 1) and 82.9 (1)° (molecule 2). In each molecule, intramolecular N—H...O hydrogen bonds between the amide H atom and the methoxy O atom generateS(6) loops. In the crystal, molecule 2 is linked into inversion dimers through pairs of C—H...O interactions, forming anR22(8) ring motif. Molecules 1 and 2 are further linked along theb-axis direction through C—H...π interactions. The crystal structure is further stabilized by several π–π stacking interactions [centroid–centroid separations = 3.7793 (1), 3.6697 (1) and 3.6958 (1) Å], thus generating a three-dimensional architecture.

scholarly journals Crystal structure ofN′-hydroxypyrimidine-2-carboximidamide

2014 ◽  
Vol 70 (10) ◽  
pp. o1107-o1108 ◽  
Author(s):  
Nithianantham Jeeva Jasmine ◽  
Packianathan Thomas Muthiah ◽  
Nithianantham Stanley
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyrimidine Ring ◽  
Stacking Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Sheet Structure ◽  
Ring Motif

The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15)° between the planes of the pyrimidine ring and the non-H atoms of the carboximidamide unit. The molecule adopts anEconfiguration about the C=N double bond. In the crystal, adjacent molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(10) ring motif. The dimers are further linkedviaN—H...N and O—H...N hydrogen bonds into a sheet structure parallel to theacplane. The crystal structure also features N—H...O and weak C—H...O hydrogen bonds and offset π–π stacking interactions between adjacent pyrimidine rings [centroid–centroid distance = 3.622 (1) Å].

scholarly journals Crystal structure of phenylN-(3,5-dimethylphenyl)carbamate

2017 ◽  
Vol 73 (6) ◽  
pp. 849-852
Author(s):  
Y. AaminaNaaz ◽  
Subramaniyan Sathiyaraj ◽  
Sundararaj Kalaimani ◽  
A. Sultan Nasar ◽  
A. SubbiahPandi
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Carbamate Group ◽  
Independent Molecules

The asymmetric unit of the title compound, C15H15NO2, contains two independent molecules (AandB). The dimethylphenyl ring, the phenyl ring and the central carbamate N—C(=O)—O group are not coplanar. In moleculeA, the dimethylphenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71 (13) and 71.70 (4)°, respectively, and to one another by 84.53 (13)°. The corresponding dihedral angles in moleculeBare 34.33 (11), 66.32 (13) and 85.48 (12)°, respectively. In the crystal, theAandBmolecules are arranged alternately linked throughN—H...O(carbonyl) hydrogen bonds, forming –A–B–A–B– chains, which extend along [100]. Within the chains and linking neighbouring chains there are C—H...π interactions present, forming columns along thea-axis direction. The columns are linked by offset π–π stacking interactions, forming a three-dimensional network [shortest centroid–centroid distance = 3.606 (1) Å].

scholarly journals Crystal structure of 2,3′-bipyridine-2′,6′-dicarbonitrile

2018 ◽  
Vol 74 (9) ◽  
pp. 1272-1275 ◽  
Author(s):  
Seoulgi Jung ◽  
Ki-Min Park ◽  
Jinho Kim ◽  
Youngjin Kang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Triple Bond ◽  
Dihedral Angles ◽  
Supramolecular Framework ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C12H6N4, crystallizes with four independent molecules (A, B, C and D) in the asymmetric unit. The dihedral angles between the two pyridine rings in each molecule are 25.25 (8)° in A, 5.51 (9)° in B, 11.11 (9)° in C and 16.24 (8)° in D. In the crystal, molecules A and B are linked by C—H...N hydrogen bonds to form layers extending parallel to the ab plane, while molecules C and D are linked by C—H...N hydrogen bonds forming –C–D–C–D– chains propagating along the b-axis direction. The layers and the chains are stacked alternately along the c axis through offset π–π and C[triple-bond]N...π [N-to-pyridine-centroid distance = 3.882 (2) Å] interactions, resulting in the formation of a supramolecular framework.

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